Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(C2CCC(N)C(C)(C)C2)CC1
InChiKey
XPLSVGOOWYIQTC-UHFFFAOYSA-N
Route Content Hash
973b7f44451ff93ae22369d7432ac520f55c70dfafa0b6b78f1f3a5cf95195a1
Route Signature
3c7fb1d83bcd40c90f56cfd4c4491153da07f08a323f0d1af69ed751097ed2d3
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00hw038w19ddf1r90w9y",
"signature": "3c7fb1d83bcd40c90f56cfd4c4491153da07f08a323f0d1af69ed751097ed2d3",
"contentHash": "973b7f44451ff93ae22369d7432ac520f55c70dfafa0b6b78f1f3a5cf95195a1",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d7s0261a8dd36a70l7s",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00562",
"moleculeId": "xqrxvo8maf1gdcth1rdr08x3",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xqrxvo8maf1gdcth1rdr08x3",
"inchikey": "XPLSVGOOWYIQTC-UHFFFAOYSA-N",
"smiles": "CN1CCN(C2CCC(N)C(C)(C)C2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00hx038x19ddu3nbpqbe",
"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "xqrxvo8maf1gdcth1rdr08x3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680159B2;0339;1440789\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:10][CH:9]1[CH2:8][CH2:7][CH:6]([N:5]2[CH2:4][CH2:3][N:2]([CH3:1])[CH2:16][CH2:15]2)[CH2:14][C:11]1([CH3:12])[CH3:13]>CO.O.O.[Pd+2]>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH:6]2[CH2:7][CH2:8][CH:9]([NH2:10])[C:11]([CH3:12])([CH3:13])[CH2:14]2)[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "xqrxvo8maf1gdcth1rdr08x3",
"inchikey": "XPLSVGOOWYIQTC-UHFFFAOYSA-N",
"smiles": "CN1CCN(C2CCC(N)C(C)(C)C2)CC1"
},
"children": [
{
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"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "asllc8dnfu9qhachlka80daz",
"parentId": "cmisc00hx038x19ddu3nbpqbe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680159B2;0338;1440788\",\"rsmi\":\"O=[C:6]1[CH2:7][CH2:8][CH:9]([NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[C:21]([CH3:22])([CH3:23])[CH2:24]1.[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:25][CH2:26]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH:6]2[CH2:7][CH2:8][CH:9]([NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[C:21]([CH3:22])([CH3:23])[CH2:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "asllc8dnfu9qhachlka80daz",
"inchikey": "XEZSCXSSOBUSJB-UHFFFAOYSA-N",
"smiles": "CN1CCN(C2CCC(NC(=O)OCc3ccccc3)C(C)(C)C2)CC1"
},
"children": [
{
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"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "fg1ybcdvzcib0e75kdxwji1h",
"parentId": "cmisc00hx038y19ddtjd64x6c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680159B2;0337;1440787\",\"rsmi\":\"C1C[O:6][C:5]2(O1)[CH2:4][C:2]([CH3:1])([CH3:3])[CH:9]([NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[CH2:8][CH2:7]2>CO.Cl>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[O:6])[CH2:7][CH2:8][CH:9]1[NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "fg1ybcdvzcib0e75kdxwji1h",
"inchikey": "RBIAIIOSRGRZPG-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=O)CCC1NC(=O)OCc1ccccc1"
},
"children": [
{
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"routeId": "cmisc00hw038w19ddf1r90w9y",
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"parentId": "cmisc00hx038z19dd5oanj3gp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680159B2;0336;1440786\",\"rsmi\":\"Cl[C:10](=[O:11])[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][C:2]1([CH3:3])[CH2:4][C:5]2([CH2:6][CH2:7][CH:8]1[NH2:9])[O:20][CH2:21][CH2:22][O:23]2>CCN(CC)CC.Cc1ccccc1.ClCCl>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5]2([CH2:6][CH2:7][CH:8]1[NH:9][C:10](=[O:11])[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[O:20][CH2:21][CH2:22][O:23]2\"}",
"molecule": {
"id": "wpxwrpvgndreokbcv3ezqqh9",
"inchikey": "VHSWUNKMNZPZFE-UHFFFAOYSA-N",
"smiles": "CC1(C)CC2(CCC1NC(=O)OCc1ccccc1)OCCO2"
},
"children": [
{
"id": "cmisc00hx039219dd3gy0c3j7",
"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "dyfcghboub6x9dw0y1kalpli",
"parentId": "cmisc00hx039119ddunbgb7w4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680159B2;0335;1440785\",\"rsmi\":\"COc1ccc(C[NH:9][CH:8]2[C:2]([CH3:1])([CH3:3])[CH2:4][C:5]3([CH2:6][CH2:7]2)[O:10][CH2:11][CH2:12][O:13]3)cc1>CO.O.O.[Pd+2]>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5]2([CH2:6][CH2:7][CH:8]1[NH2:9])[O:10][CH2:11][CH2:12][O:13]2\"}",
"molecule": {
"id": "dyfcghboub6x9dw0y1kalpli",
"inchikey": "YPTSLKZBGOMZSD-UHFFFAOYSA-N",
"smiles": "CC1(C)CC2(CCC1N)OCCO2"
},
"children": [
{
"id": "cmisc00hy039419dd0q00uuuv",
"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "dr18zuz1a67edf2tdz5yfa8l",
"parentId": "cmisc00hx039219dd3gy0c3j7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680159B2;0334;1440784\",\"rsmi\":\"O=[C:9]1[CH2:10][CH2:11][C:12]2([CH2:13][C:14]1([CH3:15])[CH3:16])[O:17][CH2:18][CH2:19][O:20]2.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH2:8])[cH:21][cH:22]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH:8][CH:9]2[CH2:10][CH2:11][C:12]3([CH2:13][C:14]2([CH3:15])[CH3:16])[O:17][CH2:18][CH2:19][O:20]3)[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "BUOGPRWVUKFFQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNC2CCC3(CC2(C)C)OCCO3)cc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "DZIBLEREBJNQIF-UHFFFAOYSA-N",
"smiles": "CC1(C)CC2(CCC1=O)OCCO2"
},
"children": []
},
{
"id": "cmisc00hy039619ddmq4vx438",
"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "x8wn5vw4z1ok0nleaiux2hrt",
"parentId": "cmisc00hy039419dd0q00uuuv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "COc1ccc(CN)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00hx039319ddlkamyrue",
"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisc00hx039119ddunbgb7w4",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00hx039019dd662r3ppn",
"routeId": "cmisc00hw038w19ddf1r90w9y",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc00hx038y19ddtjd64x6c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
}
]
}
]
}
}